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Viewing changes to src/bin/mpqc/validate/ref/ckpt_0qnewtopt.in

Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2005-11-27 11:41:49 UTC
mfrom: (1.1.2 upstream)
Revision ID: james.westby@ubuntu.com-20051127114149-zgz9r3gk50w8ww2q

Tags: 2.3.0-1

http://bugs.debian.org/339232

* New upstream release.
* debian/rules (SONAME): Activate awk snippet for automatic so-name
  detection again, resulting in a bump to `7' and making a `c2a' for
  the C++ allocator change unnecessary; closes: #339232.
* debian/patches/00list (08_gcc-4.0_fixes): Removed, no longer needed.
* debian/rules (test): Remove workarounds, do not abort build if tests
  fail.
* debian/ref: Removed.
* debian/control.in (libsc): Added Conflict against libsc6c2.

files added:
bin/convertbasis.pl

bin/sc-config.dox

bin/sc-libtool.dox

bin/sc-mkf77sym.dox

debian/patches/08_gcc-4.0_fixes.dpatch

doc/doxygen.man1.cfg.in

doc/doxygen.man3.cfg.in

doc/sf_footer.html

include

include/FlexLexer.h

lib/autoconf/cca.m4

lib/basis/pc-0-aug.kv

lib/basis/pc-0.kv

lib/basis/pc-1-aug.kv

lib/basis/pc-1.kv

lib/basis/pc-2-aug.kv

lib/basis/pc-2.kv

lib/basis/pc-3-aug.kv

lib/basis/pc-3.kv

lib/basis/pc-4-aug.kv

lib/basis/pc-4.kv

lib/cca

lib/cca/Makefile

lib/cca/components.cca.in

lib/cca/sidl

lib/cca/sidl/chemistry-mpqc.sidl

lib/perl/AtomicBases.pm

lib/perl/AtomicBasis.pm

src/bin/mpqc/ccarun.in

src/bin/mpqc/ccarunproc

src/bin/mpqc/mpqcrun.in

src/bin/mpqc/mpqcrunning.dox

src/bin/mpqc/mpqcrunproc

src/bin/mpqc/parse.cc

src/bin/mpqc/parse.h

src/bin/mpqc/scan.cc

src/bin/mpqc/validate/ccacints.qci

src/bin/mpqc/validate/ccaintv3.qci

src/bin/mpqc/validate/checkccaout.pl

src/bin/mpqc/validate/makeccain.pl.in

src/bin/mpqc/validate/mbpt/mbpt_mp2mem_dyn.in

src/bin/mpqc/validate/mbpt/mbpt_mp2mem_dyn.qci

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_dyn.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_dyn.qci

src/bin/mpqc/validate/methods/mp2r12ap_+ebc.in

src/bin/mpqc/validate/methods/mp2r12ap_+ebc.qci

src/bin/mpqc/validate/methods/mp2r12ap_+gbc+ebc.in

src/bin/mpqc/validate/methods/mp2r12ap_+gbc+ebc.qci

src/bin/mpqc/validate/methods/mp2r12ap_+gbc.in

src/bin/mpqc/validate/methods/mp2r12ap_+gbc.qci

src/bin/mpqc/validate/methods/mp2r12ap_abs+.in

src/bin/mpqc/validate/methods/mp2r12ap_abs+.qci

src/bin/mpqc/validate/methods/mp2r12ap_abs.in

src/bin/mpqc/validate/methods/mp2r12ap_abs.qci

src/bin/mpqc/validate/methods/mp2r12ap_cabs+.in

src/bin/mpqc/validate/methods/mp2r12ap_cabs+.qci

src/bin/mpqc/validate/methods/mp2r12ap_cabs.in

src/bin/mpqc/validate/methods/mp2r12ap_cabs.qci

src/bin/mpqc/validate/methods/mp2r12ap_nogebc.in

src/bin/mpqc/validate/methods/mp2r12ap_nogebc.qci

src/bin/mpqc/validate/methods/qmmm1.in

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src/bin/mpqc/validate/ref

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src/bin/mpqc/validate/ref/uscf_h2oublyp6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oublyp6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oublypsto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oubp866311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oubp86sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfb6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfbsto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfg966311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfg96sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfk6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfksto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfs6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfssto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oupbe6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oupbesto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oupw91sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouspz816311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouxalpha6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.qci

src/lib/chemistry/cca

src/lib/chemistry/cca/LIBS.h

src/lib/chemistry/cca/MPQC_ChemistryOpt_CoordinateModel_Impl.cc

src/lib/chemistry/cca/MPQC_ChemistryOpt_CoordinateModel_Impl.hh

src/lib/chemistry/cca/MPQC_Chemistry_MoleculeViewer_Impl.cc

src/lib/chemistry/cca/MPQC_Chemistry_MoleculeViewer_Impl.hh

src/lib/chemistry/cca/MPQC_Chemistry_Molecule_Impl.cc

src/lib/chemistry/cca/MPQC_Chemistry_Molecule_Impl.hh

src/lib/chemistry/cca/MPQC_Chemistry_QC_ModelFactory_Impl.cc

src/lib/chemistry/cca/MPQC_Chemistry_QC_ModelFactory_Impl.hh

src/lib/chemistry/cca/MPQC_Chemistry_QC_Model_Impl.cc

src/lib/chemistry/cca/MPQC_Chemistry_QC_Model_Impl.hh

src/lib/chemistry/cca/MPQC_ComponentClassDescription_Impl.cc

src/lib/chemistry/cca/MPQC_ComponentClassDescription_Impl.hh

src/lib/chemistry/cca/MPQC_ComponentFactory_Impl.cc

src/lib/chemistry/cca/MPQC_ComponentFactory_Impl.hh

src/lib/chemistry/cca/MPQC_GaussianBasis_Atomic_Impl.cc

src/lib/chemistry/cca/MPQC_GaussianBasis_Atomic_Impl.hh

src/lib/chemistry/cca/MPQC_GaussianBasis_Molecular_Impl.cc

src/lib/chemistry/cca/MPQC_GaussianBasis_Molecular_Impl.hh

src/lib/chemistry/cca/MPQC_GaussianBasis_Shell_Impl.cc

src/lib/chemistry/cca/MPQC_GaussianBasis_Shell_Impl.hh

src/lib/chemistry/cca/MPQC_IntegralEvaluator2_Impl.cc

src/lib/chemistry/cca/MPQC_IntegralEvaluator2_Impl.hh

src/lib/chemistry/cca/MPQC_IntegralEvaluator3_Impl.cc

src/lib/chemistry/cca/MPQC_IntegralEvaluator3_Impl.hh

src/lib/chemistry/cca/MPQC_IntegralEvaluator4_Impl.cc

src/lib/chemistry/cca/MPQC_IntegralEvaluator4_Impl.hh

src/lib/chemistry/cca/MPQC_IntegralEvaluatorFactory_Impl.cc

src/lib/chemistry/cca/MPQC_IntegralEvaluatorFactory_Impl.hh

src/lib/chemistry/cca/MPQC_Physics_Units_Impl.cc

src/lib/chemistry/cca/MPQC_Physics_Units_Impl.hh

src/lib/chemistry/cca/MPQC_SimpleDriver_Impl.cc

src/lib/chemistry/cca/MPQC_SimpleDriver_Impl.hh

src/lib/chemistry/cca/Makefile

src/lib/chemistry/cca/basis_cca_to_sc.cc

src/lib/chemistry/cca/ccaiter.h

src/lib/chemistry/cca/except.cc

src/lib/chemistry/cca/except.h

src/lib/chemistry/cca/mpqccomponents.dox

src/lib/chemistry/cca/socket.cc

src/lib/chemistry/cca/socket.h

src/lib/chemistry/qc/basis/distshpair.cc

src/lib/chemistry/qc/basis/distshpair.h

src/lib/chemistry/qc/cints/obintcints.cc

src/lib/chemistry/qc/cints/obintcints.h

src/lib/chemistry/qc/cints/tbintcints.cc

src/lib/chemistry/qc/cints/tbintcints.h

src/lib/chemistry/qc/intcca

src/lib/chemistry/qc/intcca/LIBS.h

src/lib/chemistry/qc/intcca/Makefile

src/lib/chemistry/qc/intcca/cartit.h

src/lib/chemistry/qc/intcca/int1e.cc

src/lib/chemistry/qc/intcca/int1e.h

src/lib/chemistry/qc/intcca/int2e.cc

src/lib/chemistry/qc/intcca/int2e.h

src/lib/chemistry/qc/intcca/intcca.cc

src/lib/chemistry/qc/intcca/intcca.h

src/lib/chemistry/qc/intcca/linkage.h

src/lib/chemistry/qc/intcca/macros.h

src/lib/chemistry/qc/intcca/obintcca.cc

src/lib/chemistry/qc/intcca/obintcca.h

src/lib/chemistry/qc/intcca/tbintcca.cc

src/lib/chemistry/qc/intcca/tbintcca.h

src/lib/chemistry/qc/intcca/tform.h

src/lib/chemistry/qc/mbptr12/blas.h

src/lib/chemistry/qc/mbptr12/compute_a_gebc.cc

src/lib/chemistry/qc/mbptr12/compute_a_gebc_abs1.cc

src/lib/chemistry/qc/mbptr12/compute_a_gebc_vbs.cc

src/lib/chemistry/qc/mbptr12/compute_amps.cc

src/lib/chemistry/qc/mbptr12/compute_ijxy.cc

src/lib/chemistry/qc/mbptr12/compute_ikjy.cc

src/lib/chemistry/qc/mbptr12/compute_ixjy.cc

src/lib/chemistry/qc/mbptr12/compute_vxb_a_asymm.cc

src/lib/chemistry/qc/mbptr12/compute_vxb_a_symm.cc

src/lib/chemistry/qc/mbptr12/coulomb.cc

src/lib/chemistry/qc/mbptr12/dualbasis_mp2.cc

src/lib/chemistry/qc/mbptr12/ebc_contribs.cc

src/lib/chemistry/qc/mbptr12/exchange.cc

src/lib/chemistry/qc/mbptr12/f77sym.in

src/lib/chemistry/qc/mbptr12/fock.cc

src/lib/chemistry/qc/mbptr12/gbc_contribs.cc

src/lib/chemistry/qc/mbptr12/lapack.h

src/lib/chemistry/qc/mbptr12/moindexspace.cc

src/lib/chemistry/qc/mbptr12/moindexspace.h

src/lib/chemistry/qc/mbptr12/pairiter.cc

src/lib/chemistry/qc/mbptr12/pairiter.h

src/lib/chemistry/qc/mbptr12/print_scmat_norms.h

src/lib/chemistry/qc/mbptr12/r12_amps.cc

src/lib/chemistry/qc/mbptr12/r12_amps.h

src/lib/chemistry/qc/mbptr12/r12int_eval.cc

src/lib/chemistry/qc/mbptr12/r12int_eval.h

src/lib/chemistry/qc/mbptr12/ri_basis.cc

src/lib/chemistry/qc/mbptr12/svd.cc

src/lib/chemistry/qc/mbptr12/svd.h

src/lib/chemistry/qc/mbptr12/transform_123inds.cc

src/lib/chemistry/qc/mbptr12/transform_123inds.h

src/lib/chemistry/qc/mbptr12/transform_12inds.cc

src/lib/chemistry/qc/mbptr12/transform_12inds.h

src/lib/chemistry/qc/mbptr12/transform_13inds.cc

src/lib/chemistry/qc/mbptr12/transform_13inds.h

src/lib/chemistry/qc/mbptr12/transform_factory.cc

src/lib/chemistry/qc/mbptr12/transform_factory.h

src/lib/chemistry/qc/mbptr12/transform_ijxy.cc

src/lib/chemistry/qc/mbptr12/transform_ijxy.h

src/lib/chemistry/qc/mbptr12/transform_ikjy.cc

src/lib/chemistry/qc/mbptr12/transform_ikjy.h

src/lib/chemistry/qc/mbptr12/transform_ixjy.cc

src/lib/chemistry/qc/mbptr12/transform_ixjy.h

src/lib/chemistry/qc/mbptr12/transform_tbint.cc

src/lib/chemistry/qc/mbptr12/transform_tbint.h

src/lib/chemistry/qc/mbptr12/twobodygrid.cc

src/lib/chemistry/qc/mbptr12/twobodygrid.h

src/lib/chemistry/qc/scf/svd.cc

src/lib/util/class/scexception.cc

src/lib/util/class/scexception.h

src/lib/util/class/scextest.cc

src/lib/util/group/prttest.cc

src/lib/util/keyval/ipv2_parse.cc

src/lib/util/keyval/ipv2_parse.h

src/lib/util/keyval/ipv2_scan.cc

src/lib/util/misc/ccaenv.cc

src/lib/util/misc/ccaenv.h

src/lib/util/misc/math.h

src/lib/util/misc/string.h

src/lib/util/psi3

src/lib/util/psi3/Makefile

src/lib/util/psi3/libpsio

src/lib/util/psi3/libpsio/Makefile

src/lib/util/psi3/libpsio/close.cc

src/lib/util/psi3/libpsio/done.cc

src/lib/util/psi3/libpsio/error.cc

src/lib/util/psi3/libpsio/get_address.cc

src/lib/util/psi3/libpsio/get_filename.cc

src/lib/util/psi3/libpsio/get_global_address.cc

src/lib/util/psi3/libpsio/get_numvols.cc

src/lib/util/psi3/libpsio/get_volpath.cc

src/lib/util/psi3/libpsio/init.cc

src/lib/util/psi3/libpsio/open.cc

src/lib/util/psi3/libpsio/open_check.cc

src/lib/util/psi3/libpsio/psifiles.h

src/lib/util/psi3/libpsio/psio.gbl

src/lib/util/psi3/libpsio/psio.h

src/lib/util/psi3/libpsio/psiotest.cc

src/lib/util/psi3/libpsio/read.cc

src/lib/util/psi3/libpsio/read_block.cc

src/lib/util/psi3/libpsio/read_entry.cc

src/lib/util/psi3/libpsio/rw.cc

src/lib/util/psi3/libpsio/tocclean.cc

src/lib/util/psi3/libpsio/tocdel.cc

src/lib/util/psi3/libpsio/toclast.cc

src/lib/util/psi3/libpsio/tocprint.cc

src/lib/util/psi3/libpsio/tocread.cc

src/lib/util/psi3/libpsio/tocscan.cc

src/lib/util/psi3/libpsio/tocwrite.cc

src/lib/util/psi3/libpsio/volseek.cc

src/lib/util/psi3/libpsio/write.cc

src/lib/util/psi3/libpsio/write_block.cc

src/lib/util/psi3/libpsio/write_entry.cc

files removed:
bin/tmpl2mac.pl

debian/ref

debian/ref/dft_h2hfs631gsauto.in

debian/ref/dft_h2hfs631gsauto.out

debian/ref/dft_h2hfs631gsauto.qci

debian/ref/dft_h2hfsultrafine631gsauto.in

debian/ref/dft_h2hfsultrafine631gsauto.out

debian/ref/dft_h2hfsultrafine631gsauto.qci

debian/ref/h2o_mp2006311gssc1.in

debian/ref/h2o_mp2006311gssc1.out

debian/ref/h2o_mp2006311gssc1.qci

debian/ref/h2o_mp2006311gssc1opt.in

debian/ref/h2o_mp2006311gssc1opt.out

debian/ref/h2o_mp2006311gssc1opt.qci

debian/ref/h2o_mp2006311gssc2.in

debian/ref/h2o_mp2006311gssc2.out

debian/ref/h2o_mp2006311gssc2.qci

debian/ref/h2o_mp2006311gssc2opt.in

debian/ref/h2o_mp2006311gssc2opt.out

debian/ref/h2o_mp2006311gssc2opt.qci

debian/ref/h2o_mp2006311gssc2v.in

debian/ref/h2o_mp2006311gssc2v.out

debian/ref/h2o_mp2006311gssc2v.qci

debian/ref/h2o_mp2006311gssc2vopt.in

debian/ref/h2o_mp2006311gssc2vopt.out

debian/ref/h2o_mp2006311gssc2vopt.qci

debian/ref/h2o_mp200sto3gc1.in

debian/ref/h2o_mp200sto3gc1.out

debian/ref/h2o_mp200sto3gc1.qci

debian/ref/h2o_mp200sto3gc1opt.in

debian/ref/h2o_mp200sto3gc1opt.out

debian/ref/h2o_mp200sto3gc1opt.qci

debian/ref/h2o_mp200sto3gc2.in

debian/ref/h2o_mp200sto3gc2.out

debian/ref/h2o_mp200sto3gc2.qci

debian/ref/h2o_mp200sto3gc2opt.in

debian/ref/h2o_mp200sto3gc2opt.out

debian/ref/h2o_mp200sto3gc2opt.qci

debian/ref/h2o_mp200sto3gc2v.in

debian/ref/h2o_mp200sto3gc2v.out

debian/ref/h2o_mp200sto3gc2v.qci

debian/ref/h2o_mp200sto3gc2vopt.in

debian/ref/h2o_mp200sto3gc2vopt.out

debian/ref/h2o_mp200sto3gc2vopt.qci

debian/ref/h2o_scf6311gssc1.in

debian/ref/h2o_scf6311gssc1.out

debian/ref/h2o_scf6311gssc1.qci

debian/ref/h2o_scf6311gssc1opt.in

debian/ref/h2o_scf6311gssc1opt.out

debian/ref/h2o_scf6311gssc1opt.qci

debian/ref/h2o_scf6311gssc2.in

debian/ref/h2o_scf6311gssc2.out

debian/ref/h2o_scf6311gssc2.qci

debian/ref/h2o_scf6311gssc2opt.in

debian/ref/h2o_scf6311gssc2opt.out

debian/ref/h2o_scf6311gssc2opt.qci

debian/ref/h2o_scf6311gssc2v.in

debian/ref/h2o_scf6311gssc2v.out

debian/ref/h2o_scf6311gssc2v.qci

debian/ref/h2o_scf6311gssc2vopt.in

debian/ref/h2o_scf6311gssc2vopt.out

debian/ref/h2o_scf6311gssc2vopt.qci

debian/ref/h2o_scfsto3gc1.in

debian/ref/h2o_scfsto3gc1.out

debian/ref/h2o_scfsto3gc1.qci

debian/ref/h2o_scfsto3gc1opt.in

debian/ref/h2o_scfsto3gc1opt.out

debian/ref/h2o_scfsto3gc1opt.qci

debian/ref/h2o_scfsto3gc2.in

debian/ref/h2o_scfsto3gc2.out

debian/ref/h2o_scfsto3gc2.qci

debian/ref/h2o_scfsto3gc2opt.in

debian/ref/h2o_scfsto3gc2opt.out

debian/ref/h2o_scfsto3gc2opt.qci

debian/ref/h2o_scfsto3gc2v.in

debian/ref/h2o_scfsto3gc2v.out

debian/ref/h2o_scfsto3gc2v.qci

debian/ref/h2o_scfsto3gc2vopt.in

debian/ref/h2o_scfsto3gc2vopt.out

debian/ref/h2o_scfsto3gc2vopt.qci

lib/basis/4-31gS.kv

lib/basis/4-31gSS.kv

mpqc-configure.diff

src/bin/orbixme

src/bin/orbixme/LIBS.h

src/bin/orbixme/Makefile

src/bin/orbixme/chemclnt.cc

src/bin/orbixme/chemserv.cc

src/bin/orbixme/energy.idl

src/bin/orbixme/energyi.cc

src/bin/orbixme/energyi.h

src/bin/orbixme/function.idl

src/bin/orbixme/functioni.cc

src/bin/orbixme/functioni.h

src/bin/orbixme/keyval.idl

src/bin/orbixme/keyvali.cc

src/bin/orbixme/keyvali.h

src/bin/orbixme/molecule.idl

src/bin/orbixme/moleculei.cc

src/bin/orbixme/moleculei.h

src/bin/orbixme/optimize.idl

src/bin/orbixme/optimizei.cc

src/bin/orbixme/optimizei.h

src/lib/chemistry/qc/cints/obint.cc

src/lib/chemistry/qc/cints/obint.h

src/lib/chemistry/qc/cints/tbint.cc

src/lib/chemistry/qc/cints/tbint.h

src/lib/chemistry/qc/mbpt/distsh.cc

src/lib/chemistry/qc/mbpt/distsh.h

src/lib/chemistry/qc/mbptr12/compute_abs_a.cc

src/lib/chemistry/qc/mbptr12/compute_sbs_a.cc

src/lib/chemistry/qc/mbptr12/distsh.cc

src/lib/chemistry/qc/mbptr12/distsh.h

src/lib/chemistry/qc/mbptr12/trans123_r12a_abs.cc

src/lib/chemistry/qc/mbptr12/trans123_r12a_abs.h

src/lib/chemistry/qc/mbptr12/trans12_grt.cc

src/lib/chemistry/qc/mbptr12/trans12_grt.h

src/lib/chemistry/qc/mbptr12/vxb_eval.cc

src/lib/chemistry/qc/mbptr12/vxb_eval.h

src/lib/chemistry/qc/mbptr12/vxb_eval_abs_a.cc

src/lib/chemistry/qc/mbptr12/vxb_eval_abs_a.h

src/lib/chemistry/qc/mbptr12/vxb_eval_sbs_a.cc

src/lib/chemistry/qc/mbptr12/vxb_eval_sbs_a.h

src/lib/math/linpackd

src/lib/math/linpackd/LIBS.h

src/lib/math/linpackd/Makefile

src/lib/math/linpackd/linpackd.c

src/lib/math/linpackd/linpackd.h

src/lib/util/class/proxy.cc

src/lib/util/container/ar2tem.h

src/lib/util/container/array.cc

src/lib/util/container/array.h

src/lib/util/container/artem.h

src/lib/util/container/artest.cc

src/lib/util/container/ssar2tem.h

src/lib/util/container/ssartem.h

src/lib/util/state/array.cc

src/lib/util/state/array.h

files modified:
CHANGES

CITATION

Makefile

README

aclocal.m4

bin/mkf77sym.pl.in

bin/sc-config.in

configure

configure.in

debian/changelog

debian/control

debian/control.in

debian/rules

doc/Makefile

doc/compile.dox

doc/develop.dox

doc/devsamp/mp2.cc

doc/download.dox

doc/doxygen.cfg.in

doc/footer.html

doc/top.dox

lib/GlobalMakefile

lib/GlobalRules

lib/GlobalSubDirs

lib/LocalMakefile.in

lib/Makefile

lib/atominfo.kv

lib/basis/3-21PPg.kv

lib/basis/3-21PPgS.kv

lib/basis/3-21g.kv

lib/basis/3-21gS.kv

lib/basis/4-31g.kv

lib/basis/6-311PPgL2d_2pR.kv

lib/basis/6-311PPgL3df_3pdR.kv

lib/basis/6-311PPgSS.kv

lib/basis/6-311g.kv

lib/basis/6-311gL2df_2pdR.kv

lib/basis/6-311gS.kv

lib/basis/6-311gSS.kv

lib/basis/6-31PPg.kv

lib/basis/6-31PPgS.kv

lib/basis/6-31PPgSS.kv

lib/basis/6-31PgS.kv

lib/basis/6-31g.kv

lib/basis/6-31gS.kv

lib/basis/6-31gSS.kv

lib/basis/aug-cc-pcv5z.kv

lib/basis/aug-cc-pcvdz.kv

lib/basis/aug-cc-pcvqz.kv

lib/basis/aug-cc-pcvtz.kv

lib/basis/aug-cc-pv5z.kv

lib/basis/aug-cc-pv6z.kv

lib/basis/aug-cc-pvdz.kv

lib/basis/aug-cc-pvqz.kv

lib/basis/aug-cc-pvtz.kv

lib/basis/cc-pcv5z.kv

lib/basis/cc-pcvdz.kv

lib/basis/cc-pcvqz.kv

lib/basis/cc-pcvtz.kv

lib/basis/cc-pv5z.kv

lib/basis/cc-pv6z.kv

lib/basis/cc-pvdz.kv

lib/basis/cc-pvqz.kv

lib/basis/cc-pvtz.kv

lib/basis/dz_LdunningR.kv

lib/basis/dzp_LdunningR.kv

lib/basis/dzp_P_diffuse_LdunningR.kv

lib/basis/midi_LhuzinagaR.kv

lib/basis/mini_LhuzinagaR.kv

lib/basis/mini_LscaledR.kv

lib/basis/nasa_ames_ano.kv

lib/basis/sto-2g.kv

lib/basis/sto-3g.kv

lib/basis/sto-3gS.kv

lib/basis/sto-6g.kv

lib/basis/tz_LdunningR.kv

lib/perl/QCParse.pm

src/bin/molrender/LIBS.h

src/bin/molrender/Makefile

src/bin/molrender/main.cc

src/bin/molrender/molrender.dox

src/bin/mpqc/LIBS.h

src/bin/mpqc/Makefile

src/bin/mpqc/mpqc.cc

src/bin/mpqc/mpqc.dox

src/bin/mpqc/mpqcin.cc

src/bin/mpqc/mpqcin.h

src/bin/mpqc/mpqcinp.dox

src/bin/mpqc/mpqcoo.dox

src/bin/mpqc/mpqcover.dox

src/bin/mpqc/mpqcrun.dox

src/bin/mpqc/mpqcsimp.dox

src/bin/mpqc/mpqcval.dox

src/bin/mpqc/parse.yy

src/bin/mpqc/sample/fixed.in

src/bin/mpqc/sample/ts.in

src/bin/mpqc/sample/tsguesshess.in

src/bin/mpqc/scan.ll

src/bin/mpqc/validate/Makefile

src/bin/mpqc/validate/basis1.qci

src/bin/mpqc/validate/basis2.qci

src/bin/mpqc/validate/checkout.pl

src/bin/mpqc/validate/makein.pl

src/bin/mpqc/validate/mbpt/mbpt_mp2mem.in

src/bin/mpqc/validate/mbpt/mbpt_mp2mem.qci

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_c6h6_multipass.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_multipass.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_posix.in

src/bin/mpqc/validate/mbpt/mbpt_mp2r12_ne2_tz.in

src/bin/scls/LIBS.h

src/bin/scls/Makefile

src/bin/scls/scls.cc

src/bin/scls/scls.dox

src/bin/scpr/LIBS.h

src/bin/scpr/Makefile

src/bin/scpr/scpr.cc

src/bin/scpr/scpr.dox

src/lib/chemistry/Makefile

src/lib/chemistry/molecule/Makefile

src/lib/chemistry/molecule/atominfo.cc

src/lib/chemistry/molecule/atominfo.h

src/lib/chemistry/molecule/coor.cc

src/lib/chemistry/molecule/coor.h

src/lib/chemistry/molecule/energy.cc

src/lib/chemistry/molecule/energy.h

src/lib/chemistry/molecule/fdhess.cc

src/lib/chemistry/molecule/formula.cc

src/lib/chemistry/molecule/formula.h

src/lib/chemistry/molecule/hess.cc

src/lib/chemistry/molecule/imcoor.cc

src/lib/chemistry/molecule/linkage.h

src/lib/chemistry/molecule/localdef.h

src/lib/chemistry/molecule/molecule.cc

src/lib/chemistry/molecule/molecule.h

src/lib/chemistry/molecule/molfreq.cc

src/lib/chemistry/molecule/molrender.cc

src/lib/chemistry/molecule/molshape.cc

src/lib/chemistry/molecule/molsymm.cc

src/lib/chemistry/molecule/simple.cc

src/lib/chemistry/molecule/simple.h

src/lib/chemistry/molecule/stors.cc

src/lib/chemistry/molecule/symmcoor.cc

src/lib/chemistry/molecule/taylor.cc

src/lib/chemistry/qc/Makefile

src/lib/chemistry/qc/basis/Makefile

src/lib/chemistry/qc/basis/btest.cc

src/lib/chemistry/qc/basis/btest.kv

src/lib/chemistry/qc/basis/cartiter.h

src/lib/chemistry/qc/basis/dercent.h

src/lib/chemistry/qc/basis/extent.h

src/lib/chemistry/qc/basis/gaussbas.cc

src/lib/chemistry/qc/basis/gaussbas.h

src/lib/chemistry/qc/basis/gaussshell.cc

src/lib/chemistry/qc/basis/gaussshell.h

src/lib/chemistry/qc/basis/gpetite.cc

src/lib/chemistry/qc/basis/gpetite.h

src/lib/chemistry/qc/basis/integral.cc

src/lib/chemistry/qc/basis/integral.h

src/lib/chemistry/qc/basis/obint.cc

src/lib/chemistry/qc/basis/obint.h

src/lib/chemistry/qc/basis/orthog.cc

src/lib/chemistry/qc/basis/orthog.h

src/lib/chemistry/qc/basis/petite.cc

src/lib/chemistry/qc/basis/shellrot.h

src/lib/chemistry/qc/basis/tbint.cc

src/lib/chemistry/qc/basis/tbint.h

src/lib/chemistry/qc/cints/Makefile

src/lib/chemistry/qc/cints/cints.cc

src/lib/chemistry/qc/cints/edipole.cc

src/lib/chemistry/qc/cints/equadrupole.cc

src/lib/chemistry/qc/cints/eri.cc

src/lib/chemistry/qc/cints/eri_quartet_data.h

src/lib/chemistry/qc/cints/fjt.cc

src/lib/chemistry/qc/cints/grt.cc

src/lib/chemistry/qc/cints/hcore.cc

src/lib/chemistry/qc/cints/int1e.cc

src/lib/chemistry/qc/cints/int2e.cc

src/lib/chemistry/qc/cints/kinetic.cc

src/lib/chemistry/qc/cints/linkage.h

src/lib/chemistry/qc/cints/nuclear.cc

src/lib/chemistry/qc/cints/overlap.cc

src/lib/chemistry/qc/cints/primpairs.cc

src/lib/chemistry/qc/dft/Makefile

src/lib/chemistry/qc/dft/clks.h

src/lib/chemistry/qc/dft/dfttest.cc

src/lib/chemistry/qc/dft/functional.cc

src/lib/chemistry/qc/dft/functional.h

src/lib/chemistry/qc/dft/hsosks.h

src/lib/chemistry/qc/dft/integrator.cc

src/lib/chemistry/qc/dft/integrator.h

src/lib/chemistry/qc/dft/linkage.h

src/lib/chemistry/qc/dft/uks.h

src/lib/chemistry/qc/intv3/build2e.cc

src/lib/chemistry/qc/intv3/comp1e.cc

src/lib/chemistry/qc/intv3/comp2e.cc

src/lib/chemistry/qc/intv3/comp2e3c.cc

src/lib/chemistry/qc/intv3/init2e.cc

src/lib/chemistry/qc/intv3/int1e.h

src/lib/chemistry/qc/intv3/int2e.cc

src/lib/chemistry/qc/intv3/int2e.h

src/lib/chemistry/qc/intv3/intv3.cc

src/lib/chemistry/qc/intv3/intv3.h

src/lib/chemistry/qc/intv3/obintv3.cc

src/lib/chemistry/qc/intv3/offsets.cc

src/lib/chemistry/qc/intv3/tbintv3.cc

src/lib/chemistry/qc/intv3/tbintv3.h

src/lib/chemistry/qc/mbpt/Makefile

src/lib/chemistry/qc/mbpt/cscphf.cc

src/lib/chemistry/qc/mbpt/csgrad.cc

src/lib/chemistry/qc/mbpt/csgrad34qb.cc

src/lib/chemistry/qc/mbpt/csgrad34qb.h

src/lib/chemistry/qc/mbpt/csgrade12.cc

src/lib/chemistry/qc/mbpt/csgrade12.h

src/lib/chemistry/qc/mbpt/csgrads2pdm.cc

src/lib/chemistry/qc/mbpt/linkage.h

src/lib/chemistry/qc/mbpt/mbpt.cc

src/lib/chemistry/qc/mbpt/mbpt.h

src/lib/chemistry/qc/mbptr12/Makefile

src/lib/chemistry/qc/mbptr12/compute_energy_a.cc

src/lib/chemistry/qc/mbptr12/linearr12.h

src/lib/chemistry/qc/mbptr12/linkage.h

src/lib/chemistry/qc/mbptr12/mbptr12.cc

src/lib/chemistry/qc/mbptr12/mbptr12.h

src/lib/chemistry/qc/mbptr12/mp2r12_energy.cc

src/lib/chemistry/qc/mbptr12/mp2r12_energy.h

src/lib/chemistry/qc/mbptr12/multipole_ints.cc

src/lib/chemistry/qc/mbptr12/r12ia.cc

src/lib/chemistry/qc/mbptr12/r12ia.h

src/lib/chemistry/qc/mbptr12/r12ia_memgrp.cc

src/lib/chemistry/qc/mbptr12/r12ia_memgrp.h

src/lib/chemistry/qc/mbptr12/r12ia_mpiiofile.cc

src/lib/chemistry/qc/mbptr12/r12ia_mpiiofile.h

src/lib/chemistry/qc/mbptr12/r12ia_node0file.cc

src/lib/chemistry/qc/mbptr12/r12ia_node0file.h

src/lib/chemistry/qc/mbptr12/vxb_eval_info.cc

src/lib/chemistry/qc/mbptr12/vxb_eval_info.h

src/lib/chemistry/qc/psi/Makefile

src/lib/chemistry/qc/psi/linkage.h

src/lib/chemistry/qc/psi/mpqcpsi.dox

src/lib/chemistry/qc/psi/psiinput.cc

src/lib/chemistry/qc/scf/Makefile

src/lib/chemistry/qc/scf/clscf.cc

src/lib/chemistry/qc/scf/clscf.h

src/lib/chemistry/qc/scf/hsosscf.h

src/lib/chemistry/qc/scf/lgbuild.h

src/lib/chemistry/qc/scf/linkage.h

src/lib/chemistry/qc/scf/scf.cc

src/lib/chemistry/qc/scf/scf.h

src/lib/chemistry/qc/scf/scfgradient.cc

src/lib/chemistry/qc/scf/scfvector.cc

src/lib/chemistry/qc/scf/uhf.h

src/lib/chemistry/qc/scf/uscf.cc

src/lib/chemistry/qc/scf/uscf.h

src/lib/chemistry/qc/wfn/Makefile

src/lib/chemistry/qc/wfn/density.cc

src/lib/chemistry/qc/wfn/density.h

src/lib/chemistry/qc/wfn/densval.cc

src/lib/chemistry/qc/wfn/eht.cc

src/lib/chemistry/qc/wfn/hcorewfn.cc

src/lib/chemistry/qc/wfn/linkage.h

src/lib/chemistry/qc/wfn/nao.cc

src/lib/chemistry/qc/wfn/obwfn.cc

src/lib/chemistry/qc/wfn/obwfn.h

src/lib/chemistry/qc/wfn/wfn.cc

src/lib/chemistry/qc/wfn/wfn.h

src/lib/chemistry/qc/wfn/wfntest.cc

src/lib/chemistry/qc/wfn/wfntest.kv

src/lib/chemistry/solvent/Makefile

src/lib/chemistry/solvent/bem.cc

src/lib/math/Makefile

src/lib/math/isosurf/implicit.h

src/lib/math/isosurf/isosurf.cc

src/lib/math/isosurf/isosurf.h

src/lib/math/isosurf/shape.cc

src/lib/math/isosurf/volume.cc

src/lib/math/optimize/Makefile

src/lib/math/optimize/kvopt.cc

src/lib/math/optimize/linkage.h

src/lib/math/optimize/opt.cc

src/lib/math/optimize/opt.h

src/lib/math/optimize/qnewton.cc

src/lib/math/optimize/qnewton.h

src/lib/math/scmat/LIBS.h

src/lib/math/scmat/abstract.cc

src/lib/math/scmat/abstract.h

src/lib/math/scmat/block.cc

src/lib/math/scmat/block.h

src/lib/math/scmat/blockedrect.cc

src/lib/math/scmat/disthql.cc

src/lib/math/scmat/disttest.cc

src/lib/math/scmat/elemop.cc

src/lib/math/scmat/elemop.h

src/lib/math/scmat/f77sym.in

src/lib/math/scmat/linkage.h

src/lib/math/scmat/matrix.h

src/lib/math/symmetry/LIBS.h

src/lib/math/symmetry/corrtab.h

src/lib/math/symmetry/ico.cc

src/lib/math/symmetry/maketab.cc

src/lib/math/symmetry/rep.cc

src/lib/math/symmetry/symop.cc

src/lib/math/symmetry/tetra.cc

src/lib/scconfig.h.in

src/lib/util/class/Makefile

src/lib/util/class/class.cc

src/lib/util/class/class.h

src/lib/util/container/Makefile

src/lib/util/group/Makefile

src/lib/util/group/file.cc

src/lib/util/group/linkage.h

src/lib/util/group/memamsg.cc

src/lib/util/group/memarmci.cc

src/lib/util/group/memmtmpi.cc

src/lib/util/group/memmtmpi.h

src/lib/util/group/memory.cc

src/lib/util/group/memrdma.cc

src/lib/util/group/memtest.cc

src/lib/util/group/memtest.in

src/lib/util/group/message.h

src/lib/util/group/messimpl.cc

src/lib/util/group/messint.cc

src/lib/util/group/messmpi.cc

src/lib/util/group/messmpi.h

src/lib/util/group/messproc.cc

src/lib/util/group/messshm.cc

src/lib/util/group/messshm.h

src/lib/util/group/pooltest.cc

src/lib/util/group/pregtime.cc

src/lib/util/group/pregtime.h

src/lib/util/group/rnglocktest.cc

src/lib/util/group/thpthd.cc

src/lib/util/group/thread.h

src/lib/util/group/topology.cc

src/lib/util/group/topology.h

src/lib/util/keyval/Makefile

src/lib/util/keyval/ipv2_read.cc

src/lib/util/keyval/keyval.dox

src/lib/util/keyval/keyval.h

src/lib/util/keyval/keyvalipv2.cc

src/lib/util/keyval/keyvalpre.cc

src/lib/util/keyval/keyvalstr.cc

src/lib/util/keyval/keyvaltest.in

src/lib/util/keyval/keyvalval.cc

src/lib/util/misc/LIBS.h

src/lib/util/misc/Makefile

src/lib/util/misc/autovec.h

src/lib/util/misc/bug.cc

src/lib/util/misc/bug.h

src/lib/util/misc/compute.cc

src/lib/util/misc/exenv.h

src/lib/util/misc/regtime.cc

src/lib/util/misc/regtime.h

src/lib/util/misc/tregtime.cc

src/lib/util/misc/units.cc

src/lib/util/misc/unittest.cc

src/lib/util/ref/Makefile

src/lib/util/ref/ref.h

src/lib/util/render/algebra3.cc

src/lib/util/render/linkage.h

src/lib/util/state/Makefile

src/lib/util/state/linkage.h

src/lib/util/state/state.dox

src/lib/util/state/statein.cc

src/lib/util/state/statein.h

src/lib/util/state/stateout.cc

src/lib/util/state/stateout.h

src/lib/util/state/statetest.cc

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added added

removed removed

src/bin/mpqc/validate/ref/ckpt_0qnewtopt.in

1

% molecule specification

2

molecule<Molecule>: (

3

symmetry = C2V

4

angstroms = yes

5

{ atoms geometry } = {

6

O [ 0.00000000 0.00000000 0.36937294 ]

7

H [ 0.78397590 0.00000000 -0.18468647 ]

8

H [ -0.78397590 0.00000000 -0.18468647 ]

9

}

10

)

11

% basis set specification

12

basis<GaussianBasisSet>: (

13

name = "STO-3G"

14

molecule = $:molecule

15

)

16

mpqc: (

17

checkpoint = yes

18

savestate = no

19

restart = no

20

% molecular coordinates for optimization

21

coor<SymmMolecularCoor>: (

22

molecule = $:molecule

23

generator<IntCoorGen>: (

24

molecule = $:molecule

25

)

26

)

27

do_energy = yes

28

do_gradient = no

29

% method for computing the molecule's energy

30

mole<CLHF>: (

31

molecule = $:molecule

32

basis = $:basis

33

coor = $..:coor

34

memory = 16000000

35

)

36

% optimizer object for the molecular geometry

37

opt<QNewtonOpt>: (

38

max_iterations = 1

39

function = $..:mole

40

update<BFGSUpdate>: ()

41

convergence<MolEnergyConvergence>: (

42

cartesian = yes

43

energy = $..:..:mole

44

)

45

)

46

)

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